isoxaben_CONF110_water

Title:	isoxaben_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371463
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF110_water
O	1.306202	1.554271	-1.128394
O	-0.757442	-0.998654	1.243721
O	-2.427848	-2.950043	0.097487
O	-2.831866	1.674947	-0.328604
N	2.628190	1.775452	-0.814424
N	-0.449866	0.174200	-0.659308
C	4.337821	0.762575	0.630002
C	4.234269	0.630106	2.162439
C	4.991853	-0.530623	0.097127
C	2.953652	0.863646	0.055057
C	5.188085	1.977522	0.263402
C	3.532781	1.772037	2.881403
C	5.209790	-0.592844	-1.406500
C	1.856742	0.004939	0.340482
C	0.863138	0.501079	-0.436102
C	-1.223680	-0.511716	0.231335
C	-2.661289	-0.641893	-0.136750
C	-3.249067	-1.915926	-0.144133
C	-3.454131	0.485124	-0.393601
C	-4.605462	-2.059621	-0.422164
C	-4.811309	0.341872	-0.669751
C	-5.361911	-0.928226	-0.679284
C	-2.976488	-4.255626	0.165834
C	-3.560432	2.847502	-0.651933
H	3.727017	-0.309104	2.402033
H	5.251721	0.527014	2.550261
H	5.953366	-0.645629	0.606378
H	5.298164	2.102444	-0.812884
H	6.187951	1.862501	0.685984
H	4.769024	2.904915	0.653061
H	4.035896	2.727378	2.731222
H	2.497281	1.887037	2.556730
H	3.514128	1.584263	3.955527
H	4.276808	-0.487828	-1.962334
H	5.893683	0.180676	-1.756401
H	5.644149	-1.553775	-1.683839
H	-0.889400	0.584087	-1.473743
H	-5.076875	-3.031396	-0.445010
H	-5.440751	1.197596	-0.865940
H	-6.416690	-1.040668	-0.892632
H	-2.151059	-4.919445	0.410249
H	-3.408796	-4.567037	-0.787394
H	-3.734868	-4.335515	0.947662
H	-2.856921	3.672690	-0.576380
H	-3.953970	2.811776	-1.669745
H	-4.381885	3.020383	0.046182
H	1.839189	-0.841703	1.001687
H	4.381800	-1.383816	0.408360

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N5	1.376645
O1	C15	1.335959
O2	C16	1.216311
O3	C23	1.417824
O3	C18	1.342453
O4	C24	1.417828
O4	C19	1.344291
N5	C10	1.301274
N6	C16	1.364739
N6	H37	1.012177
N6	C15	1.371368
C7	C8	1.541634
C7	C11	1.527560
C7	C10	1.502232
C7	C9	1.544045
C8	C12	1.520855
C8	H25	1.093995
C8	H26	1.093729
C9	C13	1.520612
C9	H48	1.094061
C9	H27	1.094107
C10	C14	1.421990
C11	H30	1.089727
C11	H28	1.089089
C11	H29	1.091576
C12	H31	1.090117
C12	H32	1.091283
C12	H33	1.090573
C13	H35	1.090171
C13	H36	1.090400
C13	H34	1.091071
C14	H47	1.074385
C14	C15	1.355170
C16	C17	1.489682
C17	C18	1.403103
C17	C19	1.401691
C18	C20	1.392033
C19	C21	1.392376
C20	H38	1.080323
C20	C22	1.385056
C21	H39	1.080255
C21	C22	1.384342
C22	H40	1.081998
C23	H43	1.092144
C23	H41	1.087073
C23	H42	1.092021
C24	H44	1.087001
C24	H46	1.091805
C24	H45	1.091829

Solvation input


CPCM Dielectric	-0.04323296Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.84705739	Eh
Nuclear Repulsion	2097.66320438	Eh
Electronic Energy	-3208.51026177	Eh
One Electron Energy	-5681.21630916	Eh
Two Electron Energy	2472.70604739	Eh
Potential Energy	-2216.84851944	Eh
Kinetic Energy	1106.00146205	Eh
Virial Ratio	2.00438118
Dispersion correction	-0.022159810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.66495	-25.92492	-2.25997
y	1.64001	-2.26687	-0.62686
z	5.22210	-6.15363	-0.93153
μ [Debye]			6.41428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84705739	Eh
Final Single Point Energy	-1110.8692172
CPCM Dielectric	-0.04323296	Eh
Nuclear Repulsion	2097.66320438	Eh
Dispersion correction	-0.022159810	Eh

Report data

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